14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene

C27H30N3OS+ — CID 164722718

IUPAC14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene
SMILESCCC1(CC)CCC(c2sc3nc[n+](C)c4c3c2Oc2cc3ncccc3c(C)c2-4)CC1
InChIInChI=1S/C27H30N3OS/c1-5-27(6-2)11-9-17(10-12-27)25-24-22-23(30(4)15-29-26(22)32-25)21-16(3)18-8-7-13-28-19(18)14-20(21)31-24/h7-8,13-15,17H,5-6,9-12H2,1-4H3/q+1
InChIKeyDIHFVZNKLCAFBK-UHFFFAOYSA-N
MW444.62 g/mol
LogP7.21
Rot. Bonds3

About 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene

14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene (PubChem CID 164722718) has the molecular formula C27H30N3OS+ and a molecular weight of 444.62 g/mol. Its IUPAC name is 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene.

Molecular Properties

Compound Name14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene
PubChem CID164722718
Molecular FormulaC27H30N3OS+
Molecular Weight444.62 g/mol
Exact Mass444.21
IUPAC Name14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene
SMILESCCC1(CC)CCC(c2sc3nc[n+](C)c4c3c2Oc2cc3ncccc3c(C)c2-4)CC1
InChIInChI=1S/C27H30N3OS/c1-5-27(6-2)11-9-17(10-12-27)25-24-22-23(30(4)15-29-26(22)32-25)21-16(3)18-8-7-13-28-19(18)14-20(21)31-24/h7-8,13-15,17H,5-6,9-12H2,1-4H3/q+1
InChIKeyDIHFVZNKLCAFBK-UHFFFAOYSA-N
XLogP7.21
TPSA38.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene with MolForge

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Related Compounds

14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene
CID 164722409
13-(4,4-diethylcyclohexyl)-3,18-dimethyl-7,11-dioxa-14-thia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,5,8,12,15(19),16-octaene
CID 164723517
13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene
CID 164722851
3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene
CID 164722947
14-isocyano-3,19-dimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
CID 164723343
15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 164722626
14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
CID 164722293
6-(4,4-diethylcyclohexyl)-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene
CID 164723527
17-(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168733604
8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053759
3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722862
16-cyclopentyl-3,24-dimethyl-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168732513

Frequently Asked Questions

What is the IUPAC name of 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene?
The IUPAC name of 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene (CID 164722718) is 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene.
What is the SMILES notation for 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene?
The canonical SMILES for 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene is CCC1(CC)CCC(c2sc3nc[n+](C)c4c3c2Oc2cc3ncccc3c(C)c2-4)CC1.
What is the InChIKey of 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene?
The InChIKey is DIHFVZNKLCAFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N3OS/c1-5-27(6-2)11-9-17(10-12-27)25-24-22-23(30(4)15-29-26(22)32-25)21-16(3)18-8-7-13-28-19(18)14-20(21)31-24/h7-8,13-15,17H,5-6,9-12H2,1-4H3/q+1.
What are the key properties of 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene?
14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene has a molecular weight of 444.62 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene is sourced from PubChem (CID 164722718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).